Chemical Components in the PDB

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TIC : Summary

Code

TIC

One-letter code

X

Molecule name

ticlopidine

Synonyms

5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
OpenEye OEToolkits 1.7.0 (5S)-5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

Formula

C14 H14 Cl N S

Formal charge

0

Molecular weight

263.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1CN3CCc2sccc2C3
SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN2CCc3c(ccs3)C2)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C[N@]2CCc3c(ccs3)C2)Cl

IUPAC InChI

InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

IUPAC InChI key

PHWBOXQYWZNQIN-UHFFFAOYSA-N
TIC

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



TIC : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.112 -1.96 -1.118
2 N1 N N1 N N N 0 0.095 -1.151 -0.432
3 S1 S S1 N Y N 0 4.257 0.042 0.717
4 CL1 CL CL1 N N N 0 -1.658 1.544 -1.378
5 C2 C C2 N N N 0 0.42 0.281 -0.497
6 C3 C C3 N N N 0 2.396 -1.97 -0.28
7 C4 C C4 N Y N 0 1.843 0.48 0.0080
8 C5 C C5 N Y N 0 2.719 -0.54 0.101
9 C6 C C6 N N N 0 -1.243 -1.412 -0.979
10 C7 C C7 N Y N 0 -2.28 -0.761 -0.101
11 C8 C C8 N Y N 0 2.365 1.703 0.414
12 C9 C C9 N Y N 0 3.63 1.68 0.826
13 C10 C C10 N Y N 0 -2.534 0.594 -0.219
14 C11 C C11 N Y N 0 -2.981 -1.518 0.819
15 C12 C C12 N Y N 0 -3.487 1.191 0.588
16 C13 C C13 N Y N 0 -3.933 -0.92 1.624
17 C14 C C14 N Y N 0 -4.183 0.435 1.511
18 H1 H H1 N N N 0 0.747 -2.98 -1.237
19 H1A H H1A N N N 0 1.32 -1.53 -2.098
20 H2 H H2 N N N 0 0.346 0.627 -1.528
21 H2A H H2A N N N 0 -0.273 0.842 0.131
22 H3 H H3 N N N 0 2.243 -2.565 0.621
23 H3A H H3A N N N 0 3.215 -2.389 -0.864
24 H6 H H6 N N N 0 -1.31 -1.002 -1.986
25 H6A H H6A N N N 0 -1.418 -2.487 -1.012
26 H8 H H8 N N N 0 1.783 2.612 0.395
27 H9 H H9 N N N 0 4.187 2.538 1.173
28 H11 H H11 N N N 0 -2.786 -2.576 0.908
29 H12 H H12 N N N 0 -3.685 2.249 0.497
30 H13 H H13 N N N 0 -4.482 -1.513 2.342
31 H14 H H14 N N N 0 -4.927 0.901 2.14



TIC : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.47 N N
2 C1 C3 C C sing 1.53 N N
3 N1 C2 N C sing 1.47 N N
4 N1 C6 N C sing 1.47 N N
5 S1 C5 S C sing 1.76 N Y
6 S1 C9 S C sing 1.76 N Y
7 CL1 C10 CL C sing 1.74 N N
8 C2 C4 C C sing 1.52 N N
9 C3 C5 C C sing 1.51 N N
10 C4 C5 C C doub 1.35 N Y
11 C4 C8 C C sing 1.39 N Y
12 C6 C7 C C sing 1.51 N N
13 C7 C10 C C doub 1.38 N Y
14 C7 C11 C C sing 1.38 N Y
15 C8 C9 C C doub 1.33 N Y
16 C10 C12 C C sing 1.38 N Y
17 C11 C13 C C doub 1.38 N Y
18 C12 C14 C C doub 1.38 N Y
19 C13 C14 C C sing 1.38 N Y
20 C1 H1 C H sing 1.09 N N
21 C1 H1A C H sing 1.09 N N
22 C2 H2 C H sing 1.09 N N
23 C2 H2A C H sing 1.09 N N
24 C3 H3 C H sing 1.09 N N
25 C3 H3A C H sing 1.09 N N
26 C6 H6 C H sing 1.09 N N
27 C6 H6A C H sing 1.09 N N
28 C8 H8 C H sing 1.08 N N
29 C9 H9 C H sing 1.08 N N
30 C11 H11 C H sing 1.08 N N
31 C12 H12 C H sing 1.08 N N
32 C13 H13 C H sing 1.08 N N
33 C14 H14 C H sing 1.08 N N



TIC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TIC 3kw4 Open in New Window Bound ligand 1 1